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CeHo3TlFe

Alexandria ALEX

Alex-ID: agm020944982 · Space group: Immm (#71)

Basic Information

Formula
CeHo3TlFe
Alex-ID
agm020944982
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
306.71
ų
Cell a
8.8694
Å
Cell b
8.8694
Å
Cell c
8.8694
Å
α angle
142.03
°
β angle
133.75
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo3TlFe
Ce
2.00 · 16.7%
Ho
6.00 · 50.0%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-63.4126
eV
Raw total energy
-63.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.0414
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Ce2HoTlFe Ho8Tl3Fe CeHo2Fe CeFe

Computed at

2024-12-10 18:14:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020944982).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020944982
data_agm020944982
_cell_length_a     8.86941
_cell_length_b     8.86941
_cell_length_c     8.86941
_cell_angle_alpha  142.02958
_cell_angle_beta   133.75370
_cell_angle_gamma  61.32190
_cell_volume       306.71188
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.79033 0.00000 0.79033 1.00000
  Ce2 Ce 0.20967 0.00000 0.20967 1.00000
  Ho1 Ho 0.31711 0.81711 0.50000 1.00000
  Ho2 Ho 0.85742 0.61434 0.24308 1.00000
  Ho3 Ho 0.37127 0.61434 0.75692 1.00000
  Ho4 Ho 0.62873 0.38566 0.24308 1.00000
  Ho5 Ho 0.14258 0.38566 0.75692 1.00000
  Ho6 Ho 0.68289 0.18289 0.50000 1.00000
  Tl1 Tl 0.80108 0.80108 0.00000 1.00000
  Tl2 Tl 0.19892 0.19892 0.00000 1.00000
  Fe1 Fe 0.50000 0.76851 0.26851 1.00000
  Fe2 Fe 0.50000 0.23149 0.73149 1.00000
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